return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CSNH2 Ethanethioamide 122.9 125.8 -2.9
CH3CH2SH ethanethiol 108.6 109.0 -0.4
CH3CH2SH ethanethiol 113.6 114.2 -0.6
C2H4S Thiirane 65.9 65.1 0.8
CH3CHS Thioacetaldehyde 125.3 126.2 -0.9

B2PLYP/STO-3G for aCCS

Histogram of angle differences (in degrees) vs number of species


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CSNH2 Ethanethioamide -2.9
Most positive difference C2H4S Thiirane 0.8